(Z)-2-(1H-benzimidazol-2-yl)-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
Formula:C23H16N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-2-(1H-benzimidazol-2-yl)-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C23H16N4O3 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C/c(cccc1)c1OCc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C23H16N4O3/c24-14-18(23-25-20-6-2-3-7-21(20)26-23)13-17-5-1-4-8-22(17)30-15-16-9-11-19(12-10-16)27(28)29/h1-13H,15H2,(H,25,26) |
| InChIK | KEQXHZMEJBQVPU-UHFFFAOYSA-N |
| TotalMolweight | 396.405 |
| Molweight | 396.405 |
| MonoisotopicMass | 396.122241 |
| CLogP | 3.0778 |
| CLogS | -4.925 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 309.56 |
| Relative PSA | 0.25501 |
| PolarSurfaceArea | 107.52 |
| Druglikeness | -9.0532 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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